CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101819_s0_p0 (1957)

Formula C₁₈H₂₉NO₃

MW 307.43

InChIKey JYTDHZGUZZGEPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.0442

PSA 41.93

MR 89.6368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.40063

PM7_Total_Energy_ev -3673.99359

PM7_Electronic_Energy_ev -30313.18164

PM7_Dipole_Debye 3.80418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 344.34

PM7_COSMO_Volue_cubic_ang 404.68

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -3.7255

PM7_Electronigativity_ev 3.7255

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 1.607708820803892

OPENEYE_Name 1-[(1~{R})-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol

SMILES c1cc(c(cc1C(C2(CCCCC2)O)CN(C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H](C1(O)CCCCC1)CN(C)C

InChI 1/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3

InChI_3D 1S/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,15,16,7,8,9,1,2,10,11,3,17,4,18,5,6,12,19,20,21,22/E:(1,2)(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s10s11;;;;;;s4s12s17;s13s14s17;s12;s5s15;s6s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.8757,-.9068,0;5.2347,-.1392,0;5.5369,-1.8477,0;4.2449,-.3142,0;4.5471,-2.0227,0;3.896,-1.2569,0;.3793,-2.1088,0;1.878,-2.977,0;-2.3886,3.3732,0;.866,3.5104,0;1.8805,-1.245,0;2.3818,-.3797,0;1.3793,-2.1103,0;3.2552,-2.0245,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3091,-1.1561,0;6.1973,-.5239,0;5.6681,.1102,0;5.0639,.3308,0;5.5377,-2.3477,0;6.0295,-1.9333,0;4.2456,.1858,0;3.7528,-.2257,0;4.1152,-2.2746,0;4.7192,-2.4921,0;.38,-1.6088,0;.3785,-2.6088,0;-.1207,-2.1081,0;1.4446,-3.2264,0;2.3114,-2.7277,0;2.1274,-3.4104,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4479,-.9944,0;2.3132,-1.4956,0;2.6324,.053,0;3.4273,-2.494,0;

Duplicates CHEMBL101819_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p0.sdf

Formula	C₁₈H₂₉NO₃
MW	307.43
InChIKey	JYTDHZGUZZGEPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.0442
PSA	41.93
MR	89.6368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.40063
PM7_Total_Energy_ev	-3673.99359
PM7_Electronic_Energy_ev	-30313.18164
PM7_Dipole_Debye	3.80418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	344.34
PM7_COSMO_Volue_cubic_ang	404.68
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-3.7255
PM7_Electronigativity_ev	3.7255
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	1.607708820803892
OPENEYE_Name	1-[(1~{R})-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol
SMILES	c1cc(c(cc1C(C2(CCCCC2)O)CN(C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H](C1(O)CCCCC1)CN(C)C
InChI	1/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3
InChI_3D	1S/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,15,16,7,8,9,1,2,10,11,3,17,4,18,5,6,12,19,20,21,22/E:(1,2)(6,7)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s10s11;;;;;;s4s12s17;s13s14s17;s12;s5s15;s6s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.8757,-.9068,0;5.2347,-.1392,0;5.5369,-1.8477,0;4.2449,-.3142,0;4.5471,-2.0227,0;3.896,-1.2569,0;.3793,-2.1088,0;1.878,-2.977,0;-2.3886,3.3732,0;.866,3.5104,0;1.8805,-1.245,0;2.3818,-.3797,0;1.3793,-2.1103,0;3.2552,-2.0245,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3091,-1.1561,0;6.1973,-.5239,0;5.6681,.1102,0;5.0639,.3308,0;5.5377,-2.3477,0;6.0295,-1.9333,0;4.2456,.1858,0;3.7528,-.2257,0;4.1152,-2.2746,0;4.7192,-2.4921,0;.38,-1.6088,0;.3785,-2.6088,0;-.1207,-2.1081,0;1.4446,-3.2264,0;2.3114,-2.7277,0;2.1274,-3.4104,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4479,-.9944,0;2.3132,-1.4956,0;2.6324,.053,0;3.4273,-2.494,0;
Duplicates	CHEMBL101819_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p0.sdf